methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate

C23H31N3O5S2 — CID 19675712

IUPACmethyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C23H31N3O5S2/c1-8-26(9-2)21(27)19-13(3)18(22(28)31-7)20(33-19)25-23(32)24-14(4)15-10-11-16(29-5)17(12-15)30-6/h10-12,14H,8-9H2,1-7H3,(H2,24,25,32)
InChIKeySYWXPICVFUXTGW-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.39
Rot. Bonds9

About methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19675712) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID19675712
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C23H31N3O5S2/c1-8-26(9-2)21(27)19-13(3)18(22(28)31-7)20(33-19)25-23(32)24-14(4)15-10-11-16(29-5)17(12-15)30-6/h10-12,14H,8-9H2,1-7H3,(H2,24,25,32)
InChIKeySYWXPICVFUXTGW-UHFFFAOYSA-N
XLogP4.39
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211430
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568
methyl 5-(diethylcarbamoyl)-4-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 2954101
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 5-(diethylcarbamoyl)-2-[(2-ethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3268263
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19687512
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate (CID 19675712) is methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is SYWXPICVFUXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-8-26(9-2)21(27)19-13(3)18(22(28)31-7)20(33-19)25-23(32)24-14(4)15-10-11-16(29-5)17(12-15)30-6/h10-12,14H,8-9H2,1-7H3,(H2,24,25,32).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19675712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).